NP-MRD: Showing NP-Card for Camelliasaponin B1 (NP0335481)

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Record Information

Version

2.0

Created at

2024-09-11 01:48:16 UTC

Updated at

2024-09-11 01:48:16 UTC

NP-MRD ID

NP0335481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camelliasaponin B1

Description

Camelliasaponin B1 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Camelliasaponin B1 was first documented in 2015 (PMID: 25958771). Based on a literature review very few articles have been published on Camelliasaponin B1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304202D          

 84 92  0  0  0  0            999 V2000
   19.0622    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6332    2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3056    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2451    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6430    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3465    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3477    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6319    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9175    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9175   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6319   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0609    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0609    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -3.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9582   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6332    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0609    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6294   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9175    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4899    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6307    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9188    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4886   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3464    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -4.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404   -2.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3103    2.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898    0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -0.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -3.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -2.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -3.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -3.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451    2.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    2.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9188    0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7728   -1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307   -1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24  9  2  0  0  0  0
 25 10  2  0  0  0  0
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M  END


  Mrv2104 05262304202D          

 84 92  0  0  0  0            999 V2000
   19.0622    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6332    2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3056    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2451    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6430    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3465    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3477    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6319    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9175    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9175   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6319   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0609    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4898    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6332    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2030   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9175    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4899    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6307    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9188    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4873   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2030    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4886   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6320    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -4.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404   -2.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3103    2.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898    0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -0.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -3.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -2.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -3.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -3.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451    2.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    2.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9188    0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2043    1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -2.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0596   -0.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -0.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452    0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307   -1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24  9  2  0  0  0  0
 25 10  2  0  0  0  0
 26 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 31 11  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 13  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 45 35  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 24  1  0  0  0  0
 49 40  1  0  0  0  0
 50 41  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53  3  1  0  0  0  0
 53  4  1  0  0  0  0
 53 16  1  0  0  0  0
 53 17  1  0  0  0  0
 54  5  1  0  0  0  0
 54 14  1  0  0  0  0
 54 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55  6  1  0  0  0  0
 55 22  1  0  0  0  0
 55 30  1  0  0  0  0
 55 34  1  0  0  0  0
 56  7  1  0  0  0  0
 56 15  1  0  0  0  0
 56 31  1  0  0  0  0
 57  8  1  0  0  0  0
 57 18  1  0  0  0  0
 57 25  1  0  0  0  0
 57 56  1  0  0  0  0
 58 23  1  0  0  0  0
 58 26  1  0  0  0  0
 58 32  1  0  0  0  0
 58 33  1  0  0  0  0
 59 19  1  0  0  0  0
 60 20  1  0  0  0  0
 61 22  2  0  0  0  0
 62 27  1  0  0  0  0
 63 32  1  0  0  0  0
 64 33  1  0  0  0  0
 65 35  1  0  0  0  0
 66 36  1  0  0  0  0
 67 37  1  0  0  0  0
 68 38  1  0  0  0  0
 69 39  1  0  0  0  0
 70 40  1  0  0  0  0
 71 41  1  0  0  0  0
 72 42  1  0  0  0  0
 73 47  2  0  0  0  0
 74 47  1  0  0  0  0
 75 48  2  0  0  0  0
 76 21  1  0  0  0  0
 76 51  1  0  0  0  0
 77 23  1  0  0  0  0
 77 48  1  0  0  0  0
 78 28  1  0  0  0  0
 78 49  1  0  0  0  0
 79 29  1  0  0  0  0
 79 50  1  0  0  0  0
 80 34  1  0  0  0  0
 80 52  1  0  0  0  0
 81 43  1  0  0  0  0
 81 51  1  0  0  0  0
 82 44  1  0  0  0  0
 82 52  1  0  0  0  0
 83 45  1  0  0  0  0
 83 49  1  0  0  0  0
 84 46  1  0  0  0  0
 84 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)OCC12C(O)CC(C)(C)CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C=O)C4CCC3(C)C1(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1/C58H90O26/c1-9-24(2)48(75)77-23-58-26(16-53(3,4)17-32(58)63)25-10-11-31-54(5)14-13-34(55(6,22-61)30(54)12-15-56(31,7)57(25,8)18-33(58)64)80-52-46(84-50-41(71)39(69)37(67)29(20-60)79-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(62)21-76-51)83-49-40(70)38(68)36(66)28(19-59)78-49/h9-10,22,26-46,49-52,59-60,62-72H,11-21,23H2,1-8H3,(H,73,74)/b24-9+

> <INCHI_KEY>
YJHRQOHLZPTSKZ-PGGKNCGUNA-N

> <FORMULA>
C58H90O26

> <MOLECULAR_WEIGHT>
1203.332

> <EXACT_MASS>
1202.572033018

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
126.4271578715873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.2259719776666649

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.910327998948492

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2286764649149196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842883463

> <JCHEM_POLAR_SURFACE_AREA>
417.50000000000017

> <JCHEM_REFRACTIVITY>
284.8927

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      35.583   3.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.915   4.962   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.570   7.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.591   7.681   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.912   2.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.568  -2.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.600   2.614   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.913   0.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.249   2.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.580   4.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.246   3.422   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.246  -1.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.245   1.112   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.579   1.882   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.580  -0.428   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.247   5.732   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.914   5.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.247   1.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.574  -2.738   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.577  -7.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.909   1.882   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.589  -2.378   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.914   2.652   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.915   3.422   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.913   3.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.247   4.192   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.575   1.112   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.908  -3.508   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.577  -5.818   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.912  -0.428   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.246   1.882   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.914   4.192   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.581   1.882   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.245  -0.428   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.575  -0.428   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.908  -5.048   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.243  -5.048   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.242  -5.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.243  -3.508   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.575  -5.048   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.676  -2.765   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.910   1.112   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.910  -0.428   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.244   1.882   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.909  -1.198   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.244  -1.198   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.244   3.422   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.582   2.652   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.575  -3.508   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.910  -3.508   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.243  -0.428   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.578  -0.428   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.581   6.502   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.912   1.112   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.579  -1.198   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.580   1.112   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.913   1.882   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.581   3.422   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.241  -3.508   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.910  -8.128   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.115  -3.825   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.242   1.882   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      30.446   4.353   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      28.914   1.112   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.242  -1.198   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       3.574  -5.818   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.791  -5.467   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.242  -7.358   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.711  -3.669   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.202  -6.455   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.811  -1.491   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.577   1.882   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      15.578   4.192   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.910   4.192   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      31.582   1.112   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.243   1.112   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      30.248   3.422   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       6.242  -2.738   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      12.910  -5.048   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      16.911  -1.198   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      11.577  -1.198   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      15.578   1.112   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.909  -2.738   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      14.244  -2.738   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   24                                                            
CONECT    3   53                                                            
CONECT    4   53                                                            
CONECT    5   54                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8   57                                                            
CONECT    9    1   24                                                       
CONECT   10   11   25                                                       
CONECT   11   10   31                                                       
CONECT   12   15   30                                                       
CONECT   13   14   34                                                       
CONECT   14   13   54                                                       
CONECT   15   12   56                                                       
CONECT   16   26   53                                                       
CONECT   17   32   53                                                       
CONECT   18   33   57                                                       
CONECT   19   28   59                                                       
CONECT   20   29   60                                                       
CONECT   21   27   76                                                       
CONECT   22   55   61                                                       
CONECT   23   58   77                                                       
CONECT   24    2    9   48                                                  
CONECT   25   10   26   57                                                  
CONECT   26   16   25   58                                                  
CONECT   27   21   35   62                                                  
CONECT   28   19   36   78                                                  
CONECT   29   20   37   79                                                  
CONECT   30   12   54   55                                                  
CONECT   31   11   54   56                                                  
CONECT   32   17   58   63                                                  
CONECT   33   18   58   64                                                  
CONECT   34   13   55   80                                                  
CONECT   35   27   45   65                                                  
CONECT   36   28   38   66                                                  
CONECT   37   29   39   67                                                  
CONECT   38   36   40   68                                                  
CONECT   39   37   41   69                                                  
CONECT   40   38   49   70                                                  
CONECT   41   39   50   71                                                  
CONECT   42   43   44   72                                                  
CONECT   43   42   46   81                                                  
CONECT   44   42   47   82                                                  
CONECT   45   35   51   83                                                  
CONECT   46   43   52   84                                                  
CONECT   47   44   73   74                                                  
CONECT   48   24   75   77                                                  
CONECT   49   40   78   83                                                  
CONECT   50   41   79   84                                                  
CONECT   51   45   76   81                                                  
CONECT   52   46   80   82                                                  
CONECT   53    3    4   16   17                                             
CONECT   54    5   14   30   31                                             
CONECT   55    6   22   30   34                                             
CONECT   56    7   15   31   57                                             
CONECT   57    8   18   25   56                                             
CONECT   58   23   26   32   33                                             
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   27                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   47                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   21   51                                                       
CONECT   77   23   48                                                       
CONECT   78   28   49                                                       
CONECT   79   29   50                                                       
CONECT   80   34   52                                                       
CONECT   81   43   51                                                       
CONECT   82   44   52                                                       
CONECT   83   45   49                                                       
CONECT   84   46   50                                                       
MASTER        0    0    0    0    0    0    0    0   84    0  184    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₀O₂₆

Average Mass

1203.3320 Da

Monoisotopic Mass

1202.57203 Da

IUPAC Name

4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)OCC12C(O)CC(C)(C)CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C=O)C4CCC3(C)C1(C)CC2O

InChI Identifier

InChI=1/C58H90O26/c1-9-24(2)48(75)77-23-58-26(16-53(3,4)17-32(58)63)25-10-11-31-54(5)14-13-34(55(6,22-61)30(54)12-15-56(31,7)57(25,8)18-33(58)64)80-52-46(84-50-41(71)39(69)37(67)29(20-60)79-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(62)21-76-51)83-49-40(70)38(68)36(66)28(19-59)78-49/h9-10,22,26-46,49-52,59-60,62-72H,11-21,23H2,1-8H3,(H,73,74)/b24-9+

InChI Key

YJHRQOHLZPTSKZ-PGGKNCGUNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Organooxygen compound
Aldehyde
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.2	ChemAxon
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	417.5 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	284.89 m³·mol⁻¹	ChemAxon
Polarizability	126.43 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zong J, Wang R, Bao G, Ling T, Zhang L, Zhang X, Hou R: Novel triterpenoid saponins from residual seed cake of Camellia oleifera Abel. show anti-proliferative activity against tumor cells. Fitoterapia. 2015 Jul;104:7-13. doi: 10.1016/j.fitote.2015.05.001. Epub 2015 May 7. [PubMed:25958771 ]

Showing NP-Card for Camelliasaponin B1 (NP0335481)

MOL for NP0335481 (Camelliasaponin B1)

3D MOL for NP0335481 (Camelliasaponin B1)

3D SDF for NP0335481 (Camelliasaponin B1)

3D-SDF for NP0335481 (Camelliasaponin B1)

PDB for NP0335481 (Camelliasaponin B1)

3D PDB for NP0335481 (Camelliasaponin B1)

SMILES for NP0335481 (Camelliasaponin B1)

INCHI for NP0335481 (Camelliasaponin B1)

Structure for NP0335481 (Camelliasaponin B1)

3D Structure for NP0335481 (Camelliasaponin B1)